UCSF

ZINC01689765

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 13 No

Popular Name: 5-Chloro-2-nitrobenzoic acid 5-Chloro-2-nitrobenzoic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2516-95-2 , [2516-95-2]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.59 1.32 -51.15 0 5 -1 85 200.557 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 136 - 139 Acros Organics
Melting_Point 136-140? Alfa-Aesar
Melting_Point 136-140° Alfa-Aesar
M.P 137-139 °C Indofine
MP 137-139° Matrix Scientific
MP 138 - 140 Enamine Building Blocks
MP 138...140 Enamine Building Blocks
MP 139 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95+% Matrix Scientific
Purity 97% Fluorochem
Purity 99.0%(HPLC) APIChem
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation; H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT Matrix Scientific
Warnings Marine Pollutant/Irritant-Harmful Matrix Scientific
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.